2-(4-chloro-1H-pyrazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase ID: 345364
• Molecular Formular: C16H18ClN5O
• Molecular Mass: 331.80002
• Monoisotopic Mass: 331.1199879
• SMILES: n1(ncc(c1)Cl)C(C(=O)NCCc1nc2c([nH]1)cccc2C)C
• Canonical SMILES: O=C(C(n1ncc(c1)Cl)C)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C16H18ClN5O/c1-10-4-3-5-13-15(10)21-14(20-13)6-7-18-16(23)11(2)22-9-12(17)8-19-22/h3-5,8-9,11H,6-7H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: YFAFXNZZLQSHIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• Synonyms: 2-(4-chloro-1H-pyrazol-1-yl)-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.311864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9214875
• LogD (pH = 7.4): 2.2949064
• Log P: 2.3029635
• Molar Refractivity: 99.6543 cm^3
• Polarizability: 35.12191 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.65
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5